3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid

C11H11FO5 — CID 118841930

IUPAC3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(F)cc1C(O)C(=O)O
InChIInChI=1S/C11H11FO5/c12-7-3-1-6(2-4-9(13)14)8(5-7)10(15)11(16)17/h1,3,5,10,15H,2,4H2,(H,13,14)(H,16,17)
InChIKeyCWIFQRYGOXAEGK-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.96
Rot. Bonds5

About 3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid

3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid (PubChem CID 118841930) has the molecular formula C11H11FO5 and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid
PubChem CID118841930
Molecular FormulaC11H11FO5
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Name3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(F)cc1C(O)C(=O)O
InChIInChI=1S/C11H11FO5/c12-7-3-1-6(2-4-9(13)14)8(5-7)10(15)11(16)17/h1,3,5,10,15H,2,4H2,(H,13,14)(H,16,17)
InChIKeyCWIFQRYGOXAEGK-UHFFFAOYSA-N
XLogP0.96
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[carboxy(hydroxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 118813803
2-[2-(3-bromopropyl)-5-fluorophenyl]-2-hydroxyacetic acid
CID 118819646
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
3-(2-amino-5-fluorophenyl)propanoic acid
CID 84658918
2-(4-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117280331
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656260
3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid
CID 134656647
3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
5-(2,5-difluorophenyl)-5-hydroxypentanoic acid
CID 43117843

Frequently Asked Questions

What is the IUPAC name of 3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid (CID 118841930) is 3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(F)cc1C(O)C(=O)O.
What is the InChIKey of 3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid?
The InChIKey is CWIFQRYGOXAEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5/c12-7-3-1-6(2-4-9(13)14)8(5-7)10(15)11(16)17/h1,3,5,10,15H,2,4H2,(H,13,14)(H,16,17).
What are the key properties of 3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid?
3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 118841930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).